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NCID-ZINC01705037

 MMsINC code: MMs02333684
Type: Neutral
Formula: C7H10N2O2
SMILES:   O(C(=O)c1[nH]cc(N)c1)CC
InChI:   InChI=1/C7H10N2O2/c1-2-11-7(10)6-3-5(8)4-9-6/h3-4,9H,2,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.7711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.169 g/mol  logS: -0.41084  SlogP: 0.7736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156101  Sterimol/B1: 2.37578  Sterimol/B2: 2.3775  Sterimol/B3: 3.13504
  Sterimol/B4: 4.24374  Sterimol/L: 12.8265 
 
 Surface and Volume Properties
  Accessible surface: 358.664  Positive charged surface: 244.901  Negative charged surface: 113.763  Volume: 150.625
  Hydrophobic surface: 173.361  Hydrophilic surface: 185.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.